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Think and Do The Extraordinary

Lubos Mitas

Distinguished University Professor

Partners Building III 120A



Professor Mitas joined the NC State Department of Physics after spending several years as a theorist at the National Center for Supercomputing Applications, University of Illinois. He is a member of the Center for High Performance Simulation specializing in computational and theoretical approaches for nanoscience/materials, biomolecular and quantum systems. His work includes many-body computational methods such as quantum Monte Carlo simulations of electronic structures. He is known for pioneering high-accuracy calculations of atoms, molecules, clusters and solids, analysis of many body nodes of fermion states and applications of pairing wave functions to electronic structures. He has also been co-developer of multi- dimensional spatial interpolation and landscape processes methods for modeling, visualization and simulations of geospatial processes.

Honors and Awards

  • Fellow of the American Physical Society

Selected Publications

Many-Body Quantum Monte Carlo Study of 2D Materials: Cohesion and Band Gap in Single-Layer Phosphorene
T. Frank, R. Derian, K. Tokar, L. Mitas, J. Fabian & I. Stich
PHYSICAL REVIEW X,, 9(1), (2019)

QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
J Kim, AD Baczewski, TD Beaudet, A Benali, MC Bennett, MA Berrill, ...
Journal of Physics: Condensed Matter, 30 (19), (2018), 195901

A quantum Monte Carlo study of mono(benzene) TM and bis(benzene) TM systems.
M. C. Bennett, A. H. Kulahlioglu, & L. Mitas
Chemical Physics Letters, 667, (2017)

Noncovalent interactions by quantum Monte Carlo
M. Dubecky, L. Mitas, & P. Jurecka
Chemical Reviews, 116, (2016), 9

Spin-orbit interactions in electronic structure quantum Monte Carlo methods
C. A. Melton, M. Y. Zhu, S. Guo, A. Ambrosetti, F. Pederiva, L. Mitas
Physical Review A, 93, (2016), 4

Repulsive atomic Fermi gas with Rashba spin-orbit coupling: A quantum Monte Carlo study
A. Ambrosetti, P. L. Silvestrelli, F. Pederiva, L. Mitas, F. Toigo
Physical Review A, 91, (2015), 5

Quantum Monte Carlo for noncovalent interactions: An efficient protocal attaining benchmark accuracy
Matúš Dubecký, René Derian, Petr Jurečka, Pavel Hobza, Lubos Mitas, Michal Otyepka
Physical Chemistry Chemical Physics, 16, (2014), 20915

Quantum Monte Carlo methods describe noncovalent interactions with subchemical accuracy
Matúš Dubecký, Petr Jurečka, René Derian, Pavel Hobza, Michal Otyepka, Lubos Mitas
J. of chem. theory and comp., 9, (2013), 10, 4287-4292

Spin multiplicity and symmetry breaking in vanadium-benzene complexes
L Horváthová, M Dubecký, Lubos Mitas, I Štich
Physical review letters, 109, (2012), 5, 053001

Applications of quantum Monte Carlo methods in condensed systems
Jindřich Kolorenč, Lubos Mitas
Reports on Progress in Physics, 74, (2011), 2, 026502

Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals
Jindřich Kolorenč, Shuming Hu, Lubos Mitas
Physical Review B, 82, (2010), 11, 115108

QWalk: quantum Monte Carlo code for electronic structure
L.K. Wagner, M. Bajdich and L. Mitas
J. Comput. Phys., 228, (2009), 3390

Quantum Monte Carlo calculations of structural properties of FeO solid under pressure
J. Kolorenc, L. Mitas
Phys. Rev. Lett., 101, (2008), 185502

Pfaffian pairing and backflow wavefunctions for electronic structure quantum Monte Carlo methods
M. Bajdich, L. Mitas, K.E. Schmidt
Phys. Rev. B, 77, (2008), 115112

Structure of fermion nodes and nodal cells
L. Mitas
Phys. Rev. Lett., 96, (2006), 240402

Pfaffian wave functions for electronic structure quantum Monte Carlo
M. Bajdich, L.K. Wagner, G. Drobny, L. Mitas, K. E. Schmidt
Phys. Rev. Lett., 96, (2006), 130201